Dataset

Soyasapogenol B base + O-HexA-dHex-Pen

This MassBank record with Accession MSBNK-RIKEN-PR310668 contains the MS2 mass spectrum of Soyasapogenol B base + O-HexA-dHex-Pen with the InChIkey ZNWGBWWXJAYIOM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-49,51-56H,10-20H2,1-8H3,(H,57,58)
SMILES O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(=O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O)
InChI Key ZNWGBWWXJAYIOM-UHFFFAOYSA-N
Molecular Formula C47H74O17
Exact Mass 911.092 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR310668
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:41.559919
MetadataModified 2024-01-11T20:42:41.715222
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70031402 NMRShiftDB
78178264 PubChem
HMDB0302658 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.